#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102425.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7102425
loop_
_publ_author_name
'Perkins, David F'
'Lindoy, Leonard F'
'Meehan, George V'
'Turner, Peter'
_publ_section_title
;
 Inherent helicity in an extended tris-bipyridyl molecular cage.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              152
_journal_page_last               153
_journal_paper_doi               10.1039/b312716h
_journal_year                    2004
_chemical_formula_sum            'C104.5 H117.75 F12 N9.25 Ni O8 P2'
_chemical_formula_weight         1979.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   15.9763(19)
_cell_length_b                   15.9763(19)
_cell_length_c                   51.131(9)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.48
_cell_volume                     11302(3)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997)
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            136109
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         18
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4158
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.144
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         24406
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1408P)²+5.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                18113
_reflns_number_total             24406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312716h.txt
_cod_data_source_block           lfl8
_cod_original_sg_symbol_H-M      'P -3       '
_cod_original_formula_sum        'C104.50 H117.75 F12 N9.25 Ni O8 P2'
_cod_database_code               7102425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.3333 0.6667 0.223321(10) 0.02844(12) Uani 1 3 d S . .
Ni2 Ni 0.6667 0.3333 0.270392(10) 0.02819(12) Uani 1 3 d S . .
P1 P 0.11144(13) 0.23299(12) 0.23390(4) 0.0707(4) Uani 0.78 1 d P . .
P2 P 0.0000 0.0000 0.37130(4) 0.0548(4) Uani 1 3 d S . .
P3 P 0.0000 0.0000 0.07540(12) 0.1035(13) Uani 0.67 3 d SPD . .
F1 F 0.0353(4) 0.2255(4) 0.21274(13) 0.117(2) Uani 0.78 1 d P . .
F2 F 0.1976(5) 0.3121(6) 0.21846(13) 0.136(2) Uani 0.78 1 d P . .
F3 F 0.1884(4) 0.2427(4) 0.25521(11) 0.1085(18) Uani 0.78 1 d P . .
F4 F 0.0226(7) 0.1563(8) 0.2504(3) 0.213(5) Uani 0.78 1 d P . .
F5 F 0.0939(6) 0.3082(6) 0.24884(17) 0.156(3) Uani 0.78 1 d P . .
F6 F 0.1156(7) 0.1502(6) 0.22087(19) 0.183(4) Uani 0.78 1 d P . .
F7 F 0.0468(3) 0.09418(19) 0.35322(6) 0.0772(7) Uani 1 1 d . . .
F8 F -0.0470(3) -0.0939(2) 0.38899(6) 0.0915(9) Uani 1 1 d . . .
F9 F -0.0886(7) -0.0619(8) 0.09350(19) 0.157(3) Uani 0.67 1 d P . .
F10 F 0.0925(7) 0.0633(8) 0.0587(2) 0.190(4) Uani 0.67 1 d PD . .
O1 O 0.2307(2) 0.45457(16) 0.31776(4) 0.0503(6) Uani 1 1 d . . .
O2 O 0.56958(17) 0.7946(2) 0.13364(4) 0.0475(6) Uani 1 1 d . . .
O3 O 0.4912(2) 0.3669(2) 0.36102(5) 0.0505(6) Uani 1 1 d . . .
O4 O 0.90470(19) 0.49134(18) 0.18505(5) 0.0467(5) Uani 1 1 d . . .
O5 O 0.2262(6) 0.1255(7) 0.14522(16) 0.0561(19) Uiso 0.33 1 d P . .
O6 O 0.2961(13) 0.1409(14) 0.1324(3) 0.114(4) Uiso 0.33 1 d P . .
O7 O 0.3092(8) 0.1252(8) 0.1550(2) 0.072(3) Uiso 0.33 1 d P . .
O8 O 0.0000 0.0000 0.0071(9) 0.082(14) Uiso 0.12 3 d SP . .
O9 O 0.2063(9) 0.1083(11) 0.3063(2) 0.039(2) Uiso 0.17 1 d P . .
O10 O 0.0000 0.0000 0.4534(7) 0.057(8) Uiso 0.12 3 d SP . .
O11 O 0.0000 0.0000 0.5000 0.106(13) Uiso 0.25 6 d SP . .
O12 O 0.6667 0.3333 0.5828(13) 0.103(18) Uiso 0.12 3 d SP . .
N1 N 0.3333 0.6667 0.35743(8) 0.0333(7) Uani 1 3 d S . .
N2 N 0.3333 0.6667 0.09445(7) 0.0320(7) Uani 1 3 d S . .
N3 N 0.34622(18) 0.56348(18) 0.24552(4) 0.0316(4) Uani 1 1 d . . .
N4 N 0.44421(18) 0.65998(19) 0.20298(5) 0.0335(5) Uani 1 1 d . . .
N5 N 0.6667 0.3333 0.40003(8) 0.0353(7) Uani 1 3 d S . .
N6 N 0.6667 0.3333 0.15417(8) 0.0369(8) Uani 1 3 d S . .
N7 N 0.63359(18) 0.42684(17) 0.29140(5) 0.0326(5) Uani 1 1 d . . .
N8 N 0.74318(18) 0.46311(17) 0.24908(4) 0.0315(4) Uani 1 1 d . . .
C1 C 0.2339(2) 0.6007(2) 0.34804(6) 0.0360(6) Uani 1 1 d . . .
H1A H 0.2341 0.5998 0.3287 0.043 Uiso 1 1 calc R . .
H1B H 0.1914 0.6260 0.3537 0.043 Uiso 1 1 calc R . .
C2 C 0.1929(2) 0.4984(2) 0.35805(6) 0.0346(5) Uani 1 1 d . . .
C3 C 0.1528(2) 0.4737(2) 0.38305(6) 0.0388(6) Uani 1 1 d . . .
H3 H 0.1529 0.5226 0.3937 0.047 Uiso 1 1 calc R . .
C4 C 0.1126(3) 0.3803(3) 0.39315(6) 0.0450(7) Uani 1 1 d . A .
C5 C 0.1158(3) 0.3114(2) 0.37721(7) 0.0427(7) Uani 1 1 d . . .
H5 H 0.0913 0.2477 0.3838 0.051 Uiso 1 1 calc R . .
C6 C 0.1534(2) 0.3325(2) 0.35198(6) 0.0390(6) Uani 1 1 d . . .
H6 H 0.1528 0.2834 0.3414 0.047 Uiso 1 1 calc R . .
C7 C 0.1919(2) 0.4259(2) 0.34236(6) 0.0361(6) Uani 1 1 d . . .
C8 C 0.2381(3) 0.3870(2) 0.30165(6) 0.0385(6) Uani 1 1 d . . .
H8A H 0.1735 0.3382 0.2951 0.046 Uiso 1 1 calc R . .
H8B H 0.2658 0.3534 0.3116 0.046 Uiso 1 1 calc R . .
C9 C 0.3037(2) 0.4431(2) 0.27901(5) 0.0359(6) Uani 1 1 d . . .
C10 C 0.3756(3) 0.4261(3) 0.27080(7) 0.0435(7) Uani 1 1 d . . .
H10 H 0.3854 0.3786 0.2792 0.052 Uiso 1 1 calc R . .
C11 C 0.4342(3) 0.4795(3) 0.24988(7) 0.0451(7) Uani 1 1 d . . .
H11 H 0.4848 0.4693 0.2440 0.054 Uiso 1 1 calc R . .
C12 C 0.4179(2) 0.5479(2) 0.23769(5) 0.0349(6) Uani 1 1 d . . .
C13 C 0.2909(2) 0.5122(2) 0.26584(5) 0.0332(5) Uani 1 1 d . . .
H13 H 0.2408 0.5235 0.2715 0.040 Uiso 1 1 calc R . .
C14 C 0.4765(2) 0.6065(2) 0.21531(5) 0.0354(6) Uani 1 1 d . . .
C15 C 0.5596(3) 0.6073(3) 0.20729(7) 0.0451(7) Uani 1 1 d . . .
H15 H 0.5828 0.5717 0.2168 0.054 Uiso 1 1 calc R . .
C16 C 0.6093(3) 0.6603(3) 0.18528(6) 0.0471(8) Uani 1 1 d . . .
H16 H 0.6662 0.6610 0.1795 0.057 Uiso 1 1 calc R . .
C17 C 0.5745(2) 0.7119(3) 0.17195(6) 0.0411(6) Uani 1 1 d . . .
C18 C 0.4924(2) 0.7111(2) 0.18160(6) 0.0373(6) Uani 1 1 d . . .
H18 H 0.4694 0.7479 0.1728 0.045 Uiso 1 1 calc R . .
C19 C 0.6288(3) 0.7683(4) 0.14821(7) 0.0598(11) Uani 1 1 d . . .
H19A H 0.6889 0.8272 0.1536 0.072 Uiso 1 1 calc R . .
H19B H 0.6467 0.7286 0.1372 0.072 Uiso 1 1 calc R . .
C20 C 0.5845(2) 0.8042(2) 0.10679(5) 0.0386(6) Uani 1 1 d . . .
C21 C 0.6727(2) 0.8296(3) 0.09516(6) 0.0474(7) Uani 1 1 d . . .
H21 H 0.7269 0.8418 0.1056 0.057 Uiso 1 1 calc R . .
C22 C 0.6806(2) 0.8369(3) 0.06776(6) 0.0484(7) Uani 1 1 d . . .
H22 H 0.7409 0.8543 0.0598 0.058 Uiso 1 1 calc R . .
C23 C 0.6025(3) 0.8193(2) 0.05208(6) 0.0446(7) Uani 1 1 d . . .
C24 C 0.5157(3) 0.7960(2) 0.06444(6) 0.0408(6) Uani 1 1 d . . .
H24 H 0.4619 0.7848 0.0540 0.049 Uiso 1 1 calc R . .
C25 C 0.5051(2) 0.7886(2) 0.09171(6) 0.0353(5) Uani 1 1 d . . .
C26 C 0.4090(2) 0.7611(2) 0.10384(6) 0.0365(6) Uani 1 1 d . . .
H26A H 0.4140 0.7591 0.1231 0.044 Uiso 1 1 calc R . .
H26B H 0.3913 0.8106 0.0995 0.044 Uiso 1 1 calc R . .
C27 C 0.0681(4) 0.3552(4) 0.42053(7) 0.0643(12) Uani 1 1 d D . .
C28A C 0.0270(10) 0.4122(10) 0.4306(3) 0.084(3) Uiso 0.50 1 d P A 1
H28A H 0.0063 0.4372 0.4160 0.126 Uiso 0.50 1 calc PR A 1
H28B H 0.0758 0.4663 0.4410 0.126 Uiso 0.50 1 calc PR A 1
H28C H -0.0288 0.3713 0.4417 0.126 Uiso 0.50 1 calc PR A 1
C29A C -0.0325(7) 0.2707(10) 0.4176(4) 0.123(5) Uiso 0.50 1 d PD A 1
H29A H -0.0701 0.2886 0.4061 0.185 Uiso 0.50 1 calc PR A 1
H29B H -0.0636 0.2523 0.4348 0.185 Uiso 0.50 1 calc PR A 1
H29C H -0.0295 0.2160 0.4100 0.185 Uiso 0.50 1 calc PR A 1
C30A C 0.1063(9) 0.3098(9) 0.4369(2) 0.076(3) Uiso 0.50 1 d P A 1
H30A H 0.1265 0.2724 0.4260 0.114 Uiso 0.50 1 calc PR A 1
H30B H 0.0566 0.2666 0.4493 0.114 Uiso 0.50 1 calc PR A 1
H30C H 0.1622 0.3594 0.4465 0.114 Uiso 0.50 1 calc PR A 1
C28B C -0.0233(8) 0.3567(9) 0.4206(2) 0.070(2) Uiso 0.50 1 d P A 2
H28D H -0.0519 0.3404 0.4382 0.105 Uiso 0.50 1 calc PR A 2
H28E H -0.0681 0.3094 0.4080 0.105 Uiso 0.50 1 calc PR A 2
H28F H -0.0106 0.4214 0.4158 0.105 Uiso 0.50 1 calc PR A 2
C29B C 0.1380(8) 0.4338(7) 0.4385(2) 0.080(3) Uiso 0.50 1 d PD A 2
H29D H 0.1993 0.4337 0.4388 0.121 Uiso 0.50 1 calc PR A 2
H29E H 0.1109 0.4222 0.4562 0.121 Uiso 0.50 1 calc PR A 2
H29F H 0.1492 0.4965 0.4322 0.121 Uiso 0.50 1 calc PR A 2
C30B C 0.0622(8) 0.2641(8) 0.4314(2) 0.066(2) Uiso 0.50 1 d P A 2
H30D H 0.1258 0.2691 0.4302 0.099 Uiso 0.50 1 calc PR A 2
H30E H 0.0149 0.2081 0.4214 0.099 Uiso 0.50 1 calc PR A 2
H30F H 0.0423 0.2564 0.4498 0.099 Uiso 0.50 1 calc PR A 2
C31 C 0.6087(3) 0.8247(3) 0.02202(7) 0.0523(9) Uani 1 1 d . . .
C32 C 0.5316(5) 0.7299(4) 0.01034(9) 0.0774(15) Uani 1 1 d . . .
H32A H 0.5416 0.6773 0.0163 0.116 Uiso 1 1 calc R . .
H32B H 0.5358 0.7338 -0.0088 0.116 Uiso 1 1 calc R . .
H32C H 0.4676 0.7173 0.0159 0.116 Uiso 1 1 calc R . .
C33 C 0.5925(5) 0.9067(4) 0.01262(9) 0.0776(15) Uani 1 1 d . . .
H33A H 0.6421 0.9681 0.0202 0.116 Uiso 1 1 calc R . .
H33B H 0.5284 0.8938 0.0182 0.116 Uiso 1 1 calc R . .
H33C H 0.5966 0.9107 -0.0065 0.116 Uiso 1 1 calc R . .
C34 C 0.7085(4) 0.8469(6) 0.01213(8) 0.0859(17) Uani 1 1 d . . .
H34A H 0.7584 0.9082 0.0196 0.129 Uiso 1 1 calc R . .
H34B H 0.7104 0.8517 -0.0070 0.129 Uiso 1 1 calc R . .
H34C H 0.7205 0.7948 0.0175 0.129 Uiso 1 1 calc R . .
C35 C 0.5667(2) 0.2734(2) 0.39090(6) 0.0360(5) Uani 1 1 d . . .
H35A H 0.5426 0.2055 0.3961 0.043 Uiso 1 1 calc R . .
H35B H 0.5654 0.2758 0.3716 0.043 Uiso 1 1 calc R . .
C36 C 0.5009(2) 0.3069(2) 0.40198(6) 0.0390(6) Uani 1 1 d . . .
C37 C 0.4778(3) 0.2934(3) 0.42843(7) 0.0468(7) Uani 1 1 d . . .
H37 H 0.5037 0.2628 0.4389 0.056 Uiso 1 1 calc R . .
C38 C 0.4174(3) 0.3233(3) 0.44033(7) 0.0549(9) Uani 1 1 d . . .
C39 C 0.3779(3) 0.3635(3) 0.42402(8) 0.0531(9) Uani 1 1 d . . .
H39 H 0.3339 0.3809 0.4312 0.064 Uiso 1 1 calc R . .
C40 C 0.4001(3) 0.3796(3) 0.39740(7) 0.0497(8) Uani 1 1 d . . .
H40 H 0.3732 0.4091 0.3868 0.060 Uiso 1 1 calc R . .
C41 C 0.4622(2) 0.3517(3) 0.38677(6) 0.0403(6) Uani 1 1 d . . .
C42 C 0.4834(3) 0.4389(3) 0.34691(6) 0.0427(7) Uani 1 1 d . . .
H42A H 0.5020 0.4958 0.3582 0.051 Uiso 1 1 calc R . .
H42B H 0.4159 0.4135 0.3411 0.051 Uiso 1 1 calc R . .
C43 C 0.5491(3) 0.4672(3) 0.32371(6) 0.0397(6) Uani 1 1 d . . .
C44 C 0.5843(3) 0.5570(3) 0.31207(8) 0.0511(8) Uani 1 1 d . . .
H44 H 0.5669 0.6016 0.3189 0.061 Uiso 1 1 calc R . .
C45 C 0.6446(3) 0.5818(3) 0.29055(8) 0.0497(8) Uani 1 1 d . . .
H45 H 0.6693 0.6435 0.2826 0.060 Uiso 1 1 calc R . .
C46 C 0.6686(2) 0.5156(2) 0.28069(6) 0.0376(6) Uani 1 1 d . . .
C47 C 0.5748(2) 0.4037(2) 0.31221(5) 0.0355(6) Uani 1 1 d . . .
H47 H 0.5493 0.3409 0.3195 0.043 Uiso 1 1 calc R . .
C48 C 0.7344(2) 0.5375(2) 0.25816(6) 0.0370(6) Uani 1 1 d . . .
C49 C 0.7846(3) 0.6287(2) 0.24659(8) 0.0519(9) Uani 1 1 d . . .
H49 H 0.7772 0.6803 0.2531 0.062 Uiso 1 1 calc R . .
C50 C 0.8444(3) 0.6437(3) 0.22581(8) 0.0528(9) Uani 1 1 d . . .
H50 H 0.8792 0.7059 0.2180 0.063 Uiso 1 1 calc R . .
C51 C 0.8543(2) 0.5676(2) 0.21611(6) 0.0381(6) Uani 1 1 d . . .
C52 C 0.8017(2) 0.4786(2) 0.22851(6) 0.0345(5) Uani 1 1 d . . .
H52 H 0.8073 0.4258 0.2221 0.041 Uiso 1 1 calc R . .
C53 C 0.9193(3) 0.5827(3) 0.19322(7) 0.0461(7) Uani 1 1 d . . .
H53A H 0.9041 0.6140 0.1787 0.055 Uiso 1 1 calc R . .
H53B H 0.9877 0.6253 0.1983 0.055 Uiso 1 1 calc R . .
C54 C 0.9112(2) 0.4793(3) 0.15836(7) 0.0432(7) Uani 1 1 d . B .
C55 C 0.9866(3) 0.5465(3) 0.14306(8) 0.0546(9) Uani 1 1 d . . .
H55 H 1.0376 0.6035 0.1507 0.065 Uiso 1 1 calc R . .
C56 C 0.9867(3) 0.5292(3) 0.11634(8) 0.0593(10) Uani 1 1 d . B .
H56 H 1.0377 0.5760 0.1058 0.071 Uiso 1 1 calc R . .
C57 C 0.9159(3) 0.4473(4) 0.10480(7) 0.0608(11) Uani 1 1 d . . .
C58 C 0.8419(3) 0.3794(3) 0.12074(7) 0.0529(9) Uani 1 1 d . B .
H58 H 0.7933 0.3207 0.1132 0.064 Uiso 1 1 calc R . .
C59 C 0.8375(2) 0.3952(2) 0.14724(7) 0.0416(7) Uani 1 1 d . . .
C60 C 0.7493(2) 0.3239(2) 0.16246(7) 0.0391(6) Uani 1 1 d . B .
H60A H 0.7359 0.2573 0.1592 0.047 Uiso 1 1 calc R . .
H60B H 0.7607 0.3372 0.1814 0.047 Uiso 1 1 calc R . .
C61 C 0.4049(5) 0.3150(4) 0.47033(9) 0.0837(18) Uani 1 1 d D . .
C62 C 0.3489(8) 0.3581(8) 0.48006(11) 0.132(4) Uani 1 1 d . . .
H62A H 0.3702 0.4200 0.4712 0.199 Uiso 1 1 calc R . .
H62B H 0.3588 0.3688 0.4989 0.199 Uiso 1 1 calc R . .
H62C H 0.2801 0.3145 0.4765 0.199 Uiso 1 1 calc R . .
C63 C 0.3826(9) 0.2182(6) 0.47993(12) 0.136(4) Uani 1 1 d . . .
H63A H 0.4258 0.1994 0.4715 0.203 Uiso 1 1 calc R . .
H63B H 0.3154 0.1706 0.4758 0.203 Uiso 1 1 calc R . .
H63C H 0.3920 0.2206 0.4989 0.203 Uiso 1 1 calc R . .
C64 C 0.5005(6) 0.3806(7) 0.48317(12) 0.134(3) Uani 1 1 d D . .
H64A H 0.5473 0.3608 0.4782 0.200 Uiso 1 1 calc R . .
H64B H 0.4924 0.3764 0.5022 0.200 Uiso 1 1 calc R . .
H64C H 0.5240 0.4473 0.4775 0.200 Uiso 1 1 calc R . .
C65A C 0.9178(6) 0.4091(7) 0.07536(17) 0.0531(18) Uiso 0.50 1 d PD B 1
C66A C 1.0131(7) 0.4684(8) 0.06251(18) 0.058(2) Uiso 0.50 1 d PD B 1
H66A H 1.0625 0.4619 0.0722 0.087 Uiso 0.50 1 calc PR B 1
H66B H 1.0298 0.5363 0.0624 0.087 Uiso 0.50 1 calc PR B 1
H66C H 1.0099 0.4460 0.0445 0.087 Uiso 0.50 1 calc PR B 1
C67A C 0.9046(10) 0.3036(10) 0.0736(3) 0.088(3) Uiso 0.50 1 d P B 1
H67A H 0.8430 0.2570 0.0817 0.132 Uiso 0.50 1 calc PR B 1
H67B H 0.9578 0.3026 0.0828 0.132 Uiso 0.50 1 calc PR B 1
H67C H 0.9047 0.2863 0.0552 0.132 Uiso 0.50 1 calc PR B 1
C68A C 0.8325(9) 0.4047(11) 0.0618(2) 0.085(3) Uiso 0.50 1 d P B 1
H68A H 0.8349 0.4669 0.0636 0.128 Uiso 0.50 1 calc PR B 1
H68B H 0.7727 0.3536 0.0696 0.128 Uiso 0.50 1 calc PR B 1
H68C H 0.8341 0.3907 0.0432 0.128 Uiso 0.50 1 calc PR B 1
C65B C 0.9164(5) 0.4458(6) 0.07450(13) 0.0435(14) Uiso 0.50 1 d P B 2
C66B C 1.0038(8) 0.4316(9) 0.0677(2) 0.064(2) Uiso 0.50 1 d P B 2
H66D H 1.0639 0.4878 0.0737 0.096 Uiso 0.50 1 calc PR B 2
H66E H 1.0069 0.4250 0.0487 0.096 Uiso 0.50 1 calc PR B 2
H66F H 0.9956 0.3732 0.0763 0.096 Uiso 0.50 1 calc PR B 2
C67B C 0.9194(8) 0.5345(8) 0.0622(2) 0.071(2) Uiso 0.50 1 d P B 2
H67D H 0.9771 0.5931 0.0683 0.106 Uiso 0.50 1 calc PR B 2
H67E H 0.8615 0.5368 0.0673 0.106 Uiso 0.50 1 calc PR B 2
H67F H 0.9215 0.5303 0.0431 0.106 Uiso 0.50 1 calc PR B 2
C68B C 0.8250(6) 0.3552(7) 0.06509(17) 0.0543(17) Uiso 0.50 1 d P B 2
H68D H 0.8179 0.3595 0.0462 0.081 Uiso 0.50 1 calc PR B 2
H68E H 0.7685 0.3503 0.0741 0.081 Uiso 0.50 1 calc PR B 2
H68F H 0.8302 0.2979 0.0690 0.081 Uiso 0.50 1 calc PR B 2
N9 N 0.3538(3) 0.2428(3) 0.31063(9) 0.0457(9) Uiso 0.67 1 d P C 1
C69 C 0.3079(5) 0.1793(5) 0.32327(13) 0.0595(14) Uiso 0.67 1 d P C 1
C70 C 0.3009(6) 0.1322(6) 0.34929(14) 0.0691(18) Uiso 0.67 1 d P C 1
H70A H 0.2395 0.0710 0.3503 0.104 Uiso 0.67 1 calc PR C 1
H70B H 0.3039 0.1752 0.3634 0.104 Uiso 0.67 1 calc PR C 1
H70C H 0.3547 0.1196 0.3511 0.104 Uiso 0.67 1 calc PR C 1
N10 N 0.1791(13) -0.0203(13) 0.2851(3) 0.042(3) Uiso 0.17 1 d P C -2
C71 C 0.1272(17) 0.0041(18) 0.2876(5) 0.053(3) Uiso 0.17 1 d PD C -2
C72 C 0.0652(16) 0.0461(17) 0.2900(5) 0.053(3) Uiso 0.17 1 d PD C -2
H72A H 0.0772 0.0796 0.3068 0.080 Uiso 0.17 1 calc PR C -2
H72B H -0.0026 -0.0053 0.2890 0.080 Uiso 0.17 1 calc PR C -2
H72C H 0.0793 0.0922 0.2758 0.080 Uiso 0.17 1 calc PR C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Ni1 N3 93.41(9) 3_565 2_665
N3 Ni1 N3 93.41(9) 3_565 .
N3 Ni1 N3 93.41(9) 2_665 .
N3 Ni1 N4 90.17(9) 3_565 2_665
N3 Ni1 N4 79.12(9) 2_665 2_665
N3 Ni1 N4 171.91(10) . 2_665
N3 Ni1 N4 79.12(9) 3_565 3_565
N3 Ni1 N4 171.91(10) 2_665 3_565
N3 Ni1 N4 90.17(10) . 3_565
N4 Ni1 N4 97.63(9) 2_665 3_565
N3 Ni1 N4 171.91(10) 3_565 .
N3 Ni1 N4 90.17(10) 2_665 .
N3 Ni1 N4 79.12(9) . .
N4 Ni1 N4 97.63(9) 2_665 .
N4 Ni1 N4 97.63(9) 3_565 .
N8 Ni2 N8 95.70(8) 3_665 .
N8 Ni2 N8 95.70(8) 3_665 2_655
N8 Ni2 N8 95.70(8) . 2_655
N8 Ni2 N7 78.13(9) 3_665 3_665
N8 Ni2 N7 90.28(9) . 3_665
N8 Ni2 N7 171.83(10) 2_655 3_665
N8 Ni2 N7 90.28(9) 3_665 2_655
N8 Ni2 N7 171.83(10) . 2_655
N8 Ni2 N7 78.13(9) 2_655 2_655
N7 Ni2 N7 96.41(9) 3_665 2_655
N8 Ni2 N7 171.83(10) 3_665 .
N8 Ni2 N7 78.13(9) . .
N8 Ni2 N7 90.28(9) 2_655 .
N7 Ni2 N7 96.41(9) 3_665 .
N7 Ni2 N7 96.41(9) 2_655 .
F6 P1 F2 94.6(6) . .
F6 P1 F5 172.4(6) . .
F2 P1 F5 92.9(5) . .
F6 P1 F4 88.4(6) . .
F2 P1 F4 177.0(6) . .
F5 P1 F4 84.1(6) . .
F6 P1 F1 90.0(3) . .
F2 P1 F1 92.8(4) . .
F5 P1 F1 88.1(3) . .
F4 P1 F1 87.0(5) . .
F6 P1 F3 91.0(3) . .
F2 P1 F3 86.6(4) . .
F5 P1 F3 91.0(3) . .
F4 P1 F3 93.5(5) . .
F1 P1 F3 178.9(3) . .
F8 P2 F8 90.59(19) 2 3
F8 P2 F8 90.59(19) 2 .
F8 P2 F8 90.59(19) 3 .
F8 P2 F7 89.60(19) 2 3
F8 P2 F7 179.4(2) 3 3
F8 P2 F7 89.9(2) . 3
F8 P2 F7 179.4(2) 2 2
F8 P2 F7 89.9(2) 3 2
F8 P2 F7 89.60(19) . 2
F7 P2 F7 89.86(17) 3 2
F8 P2 F7 89.9(2) 2 .
F8 P2 F7 89.60(19) 3 .
F8 P2 F7 179.4(2) . .
F7 P2 F7 89.86(17) 3 .
F7 P2 F7 89.86(17) 2 .
F9 P3 F9 88.5(6) 2 3
F9 P3 F9 88.5(6) 2 .
F9 P3 F9 88.5(6) 3 .
F9 P3 F10 89.8(6) 2 3
F9 P3 F10 176.8(7) 3 3
F9 P3 F10 88.7(6) . 3
F9 P3 F10 88.7(6) 2 .
F9 P3 F10 89.8(6) 3 .
F9 P3 F10 176.8(7) . .
F10 P3 F10 92.9(7) 3 .
F9 P3 F10 176.8(7) 2 2
F9 P3 F10 88.7(6) 3 2
F9 P3 F10 89.8(6) . 2
F10 P3 F10 92.9(7) 3 2
F10 P3 F10 92.9(7) . 2
C7 O1 C8 118.4(2) . .
C20 O2 C19 116.6(3) . .
C41 O3 C42 118.2(3) . .
C54 O4 C53 116.4(3) . .
O6 O5 O7 54.7(9) . .
O5 O6 O7 71.4(11) . .
O6 O7 O5 53.9(10) . .
C69 O9 C71 154.1(12) . .
C1 N1 C1 110.00(19) . 3_565
C1 N1 C1 110.00(19) . 2_665
C1 N1 C1 110.00(19) 3_565 2_665
C26 N2 C26 109.80(18) 2_665 .
C26 N2 C26 109.80(18) 2_665 3_565
C26 N2 C26 109.80(18) . 3_565
C13 N3 C12 118.5(2) . .
C13 N3 Ni1 127.2(2) . .
C12 N3 Ni1 114.28(18) . .
C18 N4 C14 118.5(3) . .
C18 N4 Ni1 127.5(2) . .
C14 N4 Ni1 113.44(18) . .
C35 N5 C35 110.39(18) 2_655 .
C35 N5 C35 110.39(18) 2_655 3_665
C35 N5 C35 110.39(18) . 3_665
C60 N6 C60 111.97(18) . 3_665
C60 N6 C60 111.97(18) . 2_655
C60 N6 C60 111.97(18) 3_665 2_655
C47 N7 C46 118.3(3) . .
C47 N7 Ni2 126.6(2) . .
C46 N7 Ni2 114.69(19) . .
C52 N8 C48 118.4(3) . .
C52 N8 Ni2 126.4(2) . .
C48 N8 Ni2 115.12(19) . .
N1 C1 C2 113.0(2) . .
C3 C2 C7 118.4(3) . .
C3 C2 C1 120.3(3) . .
C7 C2 C1 121.2(3) . .
C2 C3 C4 122.8(3) . .
C5 C4 C3 116.8(3) . .
C5 C4 C27 121.7(3) . .
C3 C4 C27 121.6(3) . .
C4 C5 C6 122.2(3) . .
C7 C6 C5 119.7(3) . .
O1 C7 C6 124.4(3) . .
O1 C7 C2 115.5(3) . .
C6 C7 C2 120.1(3) . .
O1 C8 C9 106.9(2) . .
C10 C9 C13 118.6(3) . .
C10 C9 C8 121.0(3) . .
C13 C9 C8 120.3(3) . .
C9 C10 C11 118.9(3) . .
C12 C11 C10 119.5(3) . .
N3 C12 C11 121.4(3) . .
N3 C12 C14 116.1(3) . .
C11 C12 C14 122.5(3) . .
N3 C13 C9 123.0(3) . .
N4 C14 C15 121.5(3) . .
N4 C14 C12 116.1(3) . .
C15 C14 C12 122.4(3) . .
C14 C15 C16 119.8(3) . .
C17 C16 C15 119.0(3) . .
C16 C17 C18 118.5(3) . .
C16 C17 C19 118.2(3) . .
C18 C17 C19 123.3(3) . .
N4 C18 C17 122.7(3) . .
O2 C19 C17 109.3(3) . .
O2 C20 C21 123.3(3) . .
O2 C20 C25 115.8(3) . .
C21 C20 C25 120.9(3) . .
C20 C21 C22 119.1(3) . .
C23 C22 C21 121.6(3) . .
C22 C23 C24 117.7(3) . .
C22 C23 C31 122.6(3) . .
C24 C23 C31 119.7(3) . .
C23 C24 C25 122.4(3) . .
C20 C25 C24 118.3(3) . .
C20 C25 C26 121.9(3) . .
C24 C25 C26 119.8(3) . .
N2 C26 C25 111.2(2) . .
C30A C27 C28A 123.4(8) . .
C30A C27 C28B 133.3(7) . .
C28A C27 C28B 39.5(6) . .
C30A C27 C29A 98.0(10) . .
C28A C27 C29A 89.0(10) . .
C28B C27 C29A 52.5(9) . .
C30A C27 C29B 74.9(8) . .
C28A C27 C29B 69.0(8) . .
C28B C27 C29B 108.2(7) . .
C29A C27 C29B 145.6(10) . .
C30A C27 C30B 30.1(5) . .
C28A C27 C30B 129.6(7) . .
C28B C27 C30B 115.4(7) . .
C29A C27 C30B 69.5(9) . .
C29B C27 C30B 103.9(7) . .
C30A C27 C4 114.0(6) . .
C28A C27 C4 117.2(6) . .
C28B C27 C4 109.6(5) . .
C29A C27 C4 107.0(8) . .
C29B C27 C4 106.6(6) . .
C30B C27 C4 112.7(5) . .
C32 C31 C33 109.3(5) . .
C32 C31 C34 109.4(4) . .
C33 C31 C34 107.4(4) . .
C32 C31 C23 109.9(3) . .
C33 C31 C23 109.1(3) . .
C34 C31 C23 111.8(4) . .
N5 C35 C36 111.9(2) . .
C37 C36 C41 118.1(3) . .
C37 C36 C35 119.2(3) . .
C41 C36 C35 122.7(3) . .
C36 C37 C38 122.7(3) . .
C39 C38 C37 116.4(3) . .
C39 C38 C61 124.8(4) . .
C37 C38 C61 118.7(4) . .
C38 C39 C40 122.7(3) . .
C41 C40 C39 118.6(3) . .
O3 C41 C40 123.4(3) . .
O3 C41 C36 115.3(3) . .
C40 C41 C36 121.3(3) . .
O3 C42 C43 108.5(3) . .
C44 C43 C47 117.1(3) . .
C44 C43 C42 120.9(3) . .
C47 C43 C42 121.9(3) . .
C45 C44 C43 120.1(3) . .
C44 C45 C46 119.3(3) . .
N7 C46 C45 121.7(3) . .
N7 C46 C48 115.8(3) . .
C45 C46 C48 122.5(3) . .
N7 C47 C43 123.5(3) . .
N8 C48 C49 121.1(3) . .
N8 C48 C46 115.8(3) . .
C49 C48 C46 123.1(3) . .
C50 C49 C48 119.9(3) . .
C49 C50 C51 119.9(3) . .
C52 C51 C50 117.1(3) . .
C52 C51 C53 122.4(3) . .
C50 C51 C53 120.5(3) . .
N8 C52 C51 123.6(3) . .
O4 C53 C51 108.6(3) . .
C55 C54 O4 122.9(3) . .
C55 C54 C59 120.4(3) . .
O4 C54 C59 116.7(3) . .
C54 C55 C56 119.1(4) . .
C57 C56 C55 122.1(4) . .
C56 C57 C58 117.8(3) . .
C56 C57 C65B 116.1(4) . .
C58 C57 C65B 125.4(4) . .
C56 C57 C65A 126.7(4) . .
C58 C57 C65A 114.5(5) . .
C65B C57 C65A 21.5(3) . .
C59 C58 C57 121.9(4) . .
C58 C59 C54 118.7(3) . .
C58 C59 C60 118.6(3) . .
C54 C59 C60 122.5(3) . .
N6 C60 C59 108.8(3) . .
C62 C61 C63 119.6(6) . .
C62 C61 C64 99.8(7) . .
C63 C61 C64 102.3(7) . .
C62 C61 C38 112.3(5) . .
C63 C61 C38 111.8(4) . .
C64 C61 C38 109.3(4) . .
C66A C65A C68A 116.3(9) . .
C66A C65A C67A 101.6(9) . .
C68A C65A C67A 106.7(10) . .
C66A C65A C57 112.0(7) . .
C68A C65A C57 105.0(8) . .
C67A C65A C57 115.4(8) . .
C67B C65B C68B 108.7(7) . .
C67B C65B C57 113.3(7) . .
C68B C65B C57 108.6(6) . .
C67B C65B C66B 115.2(8) . .
C68B C65B C66B 107.0(7) . .
C57 C65B C66B 103.7(6) . .
N9 C69 C70 145.0(7) . .
N9 C69 O9 106.7(7) . .
C70 C69 O9 108.3(7) . .
N10 C71 C72 174(3) . .
N10 C71 O9 95.1(19) . .
C72 C71 O9 81.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.095(2) 3_565
Ni1 N3 2.095(2) 2_665
Ni1 N3 2.095(2) .
Ni1 N4 2.103(2) 2_665
Ni1 N4 2.103(2) 3_565
Ni1 N4 2.103(2) .
Ni2 N8 2.109(2) 3_665
Ni2 N8 2.109(2) .
Ni2 N8 2.109(2) 2_655
Ni2 N7 2.110(2) 3_665
Ni2 N7 2.110(2) 2_655
Ni2 N7 2.110(2) .
P1 F6 1.512(6) .
P1 F2 1.541(7) .
P1 F5 1.562(6) .
P1 F4 1.577(9) .
P1 F1 1.587(5) .
P1 F3 1.591(5) .
P2 F8 1.583(3) 2
P2 F8 1.583(3) 3
P2 F8 1.583(3) .
P2 F7 1.598(3) 3
P2 F7 1.598(3) 2
P2 F7 1.598(3) .
P3 F9 1.562(10) 2
P3 F9 1.562(10) 3
P3 F9 1.562(10) .
P3 F10 1.564(7) 3
P3 F10 1.564(7) .
P3 F10 1.564(7) 2
O1 C7 1.376(3) .
O1 C8 1.409(4) .
O2 C20 1.389(3) .
O2 C19 1.422(5) .
O3 C41 1.376(4) .
O3 C42 1.415(4) .
O4 C54 1.390(4) .
O4 C53 1.421(4) .
O5 O6 1.211(18) .
O5 O7 1.420(14) .
O6 O7 1.223(17) .
O8 O8 0.72(9) 4
O9 C69 1.684(14) .
O9 C71 1.78(3) .
N1 C1 1.480(3) .
N1 C1 1.480(3) 3_565
N1 C1 1.480(3) 2_665
N2 C26 1.464(3) 2_665
N2 C26 1.464(3) .
N2 C26 1.464(3) 3_565
N3 C13 1.345(4) .
N3 C12 1.349(4) .
N4 C18 1.351(4) .
N4 C14 1.354(4) .
N5 C35 1.468(3) 2_655
N5 C35 1.468(3) .
N5 C35 1.468(3) 3_665
N6 C60 1.463(3) .
N6 C60 1.463(3) 3_665
N6 C60 1.463(3) 2_655
N7 C47 1.343(4) .
N7 C46 1.353(4) .
N8 C52 1.345(4) .
N8 C48 1.347(4) .
C1 C2 1.514(4) .
C2 C3 1.395(4) .
C2 C7 1.403(4) .
C3 C4 1.396(5) .
C4 C5 1.391(5) .
C4 C27 1.530(5) .
C5 C6 1.392(4) .
C6 C7 1.388(4) .
C8 C9 1.518(4) .
C9 C10 1.372(5) .
C9 C13 1.392(4) .
C10 C11 1.396(5) .
C11 C12 1.390(4) .
C12 C14 1.478(4) .
C14 C15 1.385(4) .
C15 C16 1.393(5) .
C16 C17 1.382(5) .
C17 C18 1.397(4) .
C17 C19 1.502(5) .
C20 C21 1.389(4) .
C20 C25 1.396(4) .
C21 C22 1.406(4) .
C22 C23 1.389(5) .
C23 C24 1.395(5) .
C23 C31 1.540(4) .
C24 C25 1.402(4) .
C25 C26 1.505(4) .
C27 C30A 1.428(12) .
C27 C28A 1.458(14) .
C27 C28B 1.471(12) .
C27 C29A 1.503(2) .
C27 C29B 1.504(2) .
C27 C30B 1.517(11) .
C31 C32 1.518(7) .
C31 C33 1.534(6) .
C31 C34 1.536(7) .
C35 C36 1.509(4) .
C36 C37 1.390(5) .
C36 C41 1.393(5) .
C37 C38 1.410(5) .
C38 C39 1.382(6) .
C38 C61 1.544(6) .
C39 C40 1.398(5) .
C40 C41 1.385(5) .
C42 C43 1.496(4) .
C43 C44 1.386(5) .
C43 C47 1.400(4) .
C44 C45 1.384(5) .
C45 C46 1.387(4) .
C46 C48 1.479(4) .
C48 C49 1.395(4) .
C49 C50 1.368(5) .
C50 C51 1.393(5) .
C51 C52 1.392(4) .
C51 C53 1.502(4) .
C54 C55 1.387(5) .
C54 C59 1.390(5) .
C55 C56 1.394(6) .
C56 C57 1.364(6) .
C57 C58 1.399(5) .
C57 C65B 1.550(8) .
C57 C65A 1.630(10) .
C58 C59 1.387(5) .
C59 C60 1.512(4) .
C61 C62 1.463(9) .
C61 C63 1.486(9) .
C61 C64 1.504(2) .
C65A C66A 1.485(13) .
C65A C68A 1.500(16) .
C65A C67A 1.593(17) .
C65B C67B 1.529(14) .
C65B C68B 1.530(11) .
C65B C66B 1.563(13) .
N9 C69 1.114(8) .
C69 C70 1.505(10) .
N10 C71 1.08(3) .
C71 C72 1.453(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N3 Ni1 N3 C13 1.5(2) 3_565
N3 Ni1 N3 C13 95.15(19) 2_665
N4 Ni1 N3 C13 117.7(7) 2_665
N4 Ni1 N3 C13 -77.6(2) 3_565
N4 Ni1 N3 C13 -175.3(3) .
N3 Ni1 N3 C12 -179.5(2) 3_565
N3 Ni1 N3 C12 -85.9(2) 2_665
N4 Ni1 N3 C12 -63.3(7) 2_665
N4 Ni1 N3 C12 101.4(2) 3_565
N4 Ni1 N3 C12 3.6(2) .
N3 Ni1 N4 C18 157.7(6) 3_565
N3 Ni1 N4 C18 -85.9(3) 2_665
N3 Ni1 N4 C18 -179.3(3) .
N4 Ni1 N4 C18 -6.9(3) 2_665
N4 Ni1 N4 C18 92.0(2) 3_565
N3 Ni1 N4 C14 -31.0(8) 3_565
N3 Ni1 N4 C14 85.3(2) 2_665
N3 Ni1 N4 C14 -8.1(2) .
N4 Ni1 N4 C14 164.4(2) 2_665
N4 Ni1 N4 C14 -96.8(3) 3_565
N8 Ni2 N7 C47 -141.1(6) 3_665
N8 Ni2 N7 C47 177.5(3) .
N8 Ni2 N7 C47 81.7(2) 2_655
N7 Ni2 N7 C47 -93.58(19) 3_665
N7 Ni2 N7 C47 3.6(3) 2_655
N8 Ni2 N7 C46 45.9(7) 3_665
N8 Ni2 N7 C46 4.5(2) .
N8 Ni2 N7 C46 -91.2(2) 2_655
N7 Ni2 N7 C46 93.5(3) 3_665
N7 Ni2 N7 C46 -169.3(2) 2_655
N8 Ni2 N8 C52 1.8(2) 3_665
N8 Ni2 N8 C52 -94.56(19) 2_655
N7 Ni2 N8 C52 79.9(2) 3_665
N7 Ni2 N8 C52 -135.1(6) 2_655
N7 Ni2 N8 C52 176.4(3) .
N8 Ni2 N8 C48 -175.1(2) 3_665
N8 Ni2 N8 C48 88.5(3) 2_655
N7 Ni2 N8 C48 -97.0(2) 3_665
N7 Ni2 N8 C48 48.0(7) 2_655
N7 Ni2 N8 C48 -0.5(2) .
C1 N1 C1 C2 -177.1(2) 3_565
C1 N1 C1 C2 61.6(4) 2_665
N1 C1 C2 C3 81.6(4) .
N1 C1 C2 C7 -99.9(3) .
C7 C2 C3 C4 0.5(5) .
C1 C2 C3 C4 179.0(3) .
C2 C3 C4 C5 1.3(5) .
C2 C3 C4 C27 -179.2(4) .
C3 C4 C5 C6 -2.5(5) .
C27 C4 C5 C6 178.0(4) .
C4 C5 C6 C7 1.8(5) .
C8 O1 C7 C6 -4.4(5) .
C8 O1 C7 C2 175.7(3) .
C5 C6 C7 O1 -179.8(3) .
C5 C6 C7 C2 0.1(5) .
C3 C2 C7 O1 178.7(3) .
C1 C2 C7 O1 0.2(4) .
C3 C2 C7 C6 -1.2(5) .
C1 C2 C7 C6 -179.7(3) .
C7 O1 C8 C9 -166.7(3) .
O1 C8 C9 C10 135.1(3) .
O1 C8 C9 C13 -46.0(4) .
C13 C9 C10 C11 1.1(5) .
C8 C9 C10 C11 180.0(3) .
C9 C10 C11 C12 -0.7(6) .
C13 N3 C12 C11 1.0(4) .
Ni1 N3 C12 C11 -178.1(3) .
C13 N3 C12 C14 -179.8(3) .
Ni1 N3 C12 C14 1.1(3) .
C10 C11 C12 N3 -0.4(5) .
C10 C11 C12 C14 -179.5(3) .
C12 N3 C13 C9 -0.6(4) .
Ni1 N3 C13 C9 178.4(2) .
C10 C9 C13 N3 -0.5(5) .
C8 C9 C13 N3 -179.4(3) .
C18 N4 C14 C15 3.3(5) .
Ni1 N4 C14 C15 -168.8(3) .
C18 N4 C14 C12 -176.7(3) .
Ni1 N4 C14 C12 11.2(3) .
N3 C12 C14 N4 -8.3(4) .
C11 C12 C14 N4 170.8(3) .
N3 C12 C14 C15 171.6(3) .
C11 C12 C14 C15 -9.2(5) .
N4 C14 C15 C16 -3.1(5) .
C12 C14 C15 C16 176.9(3) .
C14 C15 C16 C17 0.4(6) .
C15 C16 C17 C18 1.9(6) .
C15 C16 C17 C19 -179.8(4) .
C14 N4 C18 C17 -0.8(5) .
Ni1 N4 C18 C17 170.0(3) .
C16 C17 C18 N4 -1.8(5) .
C19 C17 C18 N4 180.0(4) .
C20 O2 C19 C17 -150.3(3) .
C16 C17 C19 O2 164.9(4) .
C18 C17 C19 O2 -16.9(6) .
C19 O2 C20 C21 -27.7(5) .
C19 O2 C20 C25 153.5(4) .
O2 C20 C21 C22 179.6(4) .
C25 C20 C21 C22 -1.7(6) .
C20 C21 C22 C23 0.0(7) .
C21 C22 C23 C24 1.3(6) .
C21 C22 C23 C31 -178.7(4) .
C22 C23 C24 C25 -1.0(5) .
C31 C23 C24 C25 179.0(3) .
O2 C20 C25 C24 -179.1(3) .
C21 C20 C25 C24 2.1(5) .
O2 C20 C25 C26 -1.2(5) .
C21 C20 C25 C26 -180.0(3) .
C23 C24 C25 C20 -0.7(5) .
C23 C24 C25 C26 -178.7(3) .
C26 N2 C26 C25 -172.5(2) 2_665
C26 N2 C26 C25 66.6(4) 3_565
C20 C25 C26 N2 -118.9(3) .
C24 C25 C26 N2 59.1(4) .
C5 C4 C27 C30A 53.2(8) .
C3 C4 C27 C30A -126.3(7) .
C5 C4 C27 C28A -151.9(7) .
C3 C4 C27 C28A 28.6(9) .
C5 C4 C27 C28B -109.5(6) .
C3 C4 C27 C28B 71.0(7) .
C5 C4 C27 C29A -54.0(10) .
C3 C4 C27 C29A 126.5(9) .
C5 C4 C27 C29B 133.6(6) .
C3 C4 C27 C29B -45.9(7) .
C5 C4 C27 C30B 20.3(7) .
C3 C4 C27 C30B -159.2(6) .
C22 C23 C31 C32 124.1(5) .
C24 C23 C31 C32 -55.9(5) .
C22 C23 C31 C33 -116.1(5) .
C24 C23 C31 C33 63.9(5) .
C22 C23 C31 C34 2.5(6) .
C24 C23 C31 C34 -177.5(4) .
C35 N5 C35 C36 174.7(2) 2_655
C35 N5 C35 C36 -63.0(4) 3_665
N5 C35 C36 C37 -70.3(4) .
N5 C35 C36 C41 109.3(4) .
C41 C36 C37 C38 -0.2(6) .
C35 C36 C37 C38 179.5(4) .
C36 C37 C38 C39 2.9(6) .
C36 C37 C38 C61 -173.6(4) .
C37 C38 C39 C40 -3.7(7) .
C61 C38 C39 C40 172.5(5) .
C38 C39 C40 C41 1.8(7) .
C42 O3 C41 C40 20.4(5) .
C42 O3 C41 C36 -158.7(3) .
C39 C40 C41 O3 -177.9(4) .
C39 C40 C41 C36 1.1(6) .
C37 C36 C41 O3 177.2(3) .
C35 C36 C41 O3 -2.4(5) .
C37 C36 C41 C40 -1.9(5) .
C35 C36 C41 C40 178.4(3) .
C41 O3 C42 C43 160.0(3) .
O3 C42 C43 C44 -155.8(3) .
O3 C42 C43 C47 26.7(5) .
C47 C43 C44 C45 -2.1(6) .
C42 C43 C44 C45 -179.7(4) .
C43 C44 C45 C46 0.6(7) .
C47 N7 C46 C45 -0.5(5) .
Ni2 N7 C46 C45 173.1(3) .
C47 N7 C46 C48 178.8(3) .
Ni2 N7 C46 C48 -7.6(3) .
C44 C45 C46 N7 0.8(6) .
C44 C45 C46 C48 -178.5(4) .
C46 N7 C47 C43 -1.2(4) .
Ni2 N7 C47 C43 -173.9(2) .
C44 C43 C47 N7 2.4(5) .
C42 C43 C47 N7 -180.0(3) .
C52 N8 C48 C49 0.0(5) .
Ni2 N8 C48 C49 177.2(3) .
C52 N8 C48 C46 179.6(3) .
Ni2 N8 C48 C46 -3.2(4) .
N7 C46 C48 N8 7.3(4) .
C45 C46 C48 N8 -173.4(3) .
N7 C46 C48 C49 -173.2(3) .
C45 C46 C48 C49 6.2(6) .
N8 C48 C49 C50 -0.5(6) .
C46 C48 C49 C50 179.9(4) .
C48 C49 C50 C51 0.6(7) .
C49 C50 C51 C52 -0.2(6) .
C49 C50 C51 C53 179.7(4) .
C48 N8 C52 C51 0.4(4) .
Ni2 N8 C52 C51 -176.4(2) .
C50 C51 C52 N8 -0.3(5) .
C53 C51 C52 N8 179.8(3) .
C54 O4 C53 C51 144.9(3) .
C52 C51 C53 O4 8.5(5) .
C50 C51 C53 O4 -171.4(3) .
C53 O4 C54 C55 47.9(5) .
C53 O4 C54 C59 -132.2(3) .
O4 C54 C55 C56 -179.2(4) .
C59 C54 C55 C56 1.0(6) .
C54 C55 C56 C57 -1.4(7) .
C55 C56 C57 C58 -0.3(8) .
C55 C56 C57 C65B 170.2(5) .
C55 C56 C57 C65A -167.7(6) .
C56 C57 C58 C59 2.4(7) .
C65B C57 C58 C59 -167.2(5) .
C65A C57 C58 C59 171.3(5) .
C57 C58 C59 C54 -2.7(6) .
C57 C58 C59 C60 172.9(4) .
C55 C54 C59 C58 1.0(5) .
O4 C54 C59 C58 -178.8(3) .
C55 C54 C59 C60 -174.5(4) .
O4 C54 C59 C60 5.7(5) .
C60 N6 C60 C59 164.5(3) 3_665
C60 N6 C60 C59 -68.8(5) 2_655
C58 C59 C60 N6 -69.7(4) .
C54 C59 C60 N6 105.8(4) .
C39 C38 C61 C62 -2.3(9) .
C37 C38 C61 C62 173.9(7) .
C39 C38 C61 C63 135.4(7) .
C37 C38 C61 C63 -48.5(8) .
C39 C38 C61 C64 -112.1(7) .
C37 C38 C61 C64 64.1(7) .
C56 C57 C65A C66A 7.0(11) .
C58 C57 C65A C66A -160.8(7) .
C65B C57 C65A C66A 73.8(13) .
C56 C57 C65A C68A -120.1(8) .
C58 C57 C65A C68A 72.1(9) .
C65B C57 C65A C68A -53.3(12) .
C56 C57 C65A C67A 122.6(9) .
C58 C57 C65A C67A -45.1(9) .
C65B C57 C65A C67A -170.5(17) .
C56 C57 C65B C67B -51.7(8) .
C58 C57 C65B C67B 118.0(8) .
C65A C57 C65B C67B -176.5(16) .
C56 C57 C65B C68B -172.5(6) .
C58 C57 C65B C68B -2.8(9) .
C65A C57 C65B C68B 62.7(12) .
C56 C57 C65B C66B 74.0(8) .
C58 C57 C65B C66B -116.3(7) .
C65A C57 C65B C66B -50.8(12) .
C71 O9 C69 N9 106(3) .
C71 O9 C69 C70 -73(3) .
C69 O9 C71 N10 -10(4) .
C69 O9 C71 C72 174(2) .
